Fluorine in PDB 4kbc: CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor

All present enzymatic activity of CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor:
2.7.11.1; 2.7.11.26;

The structure of CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor, PDB code: 4kbc was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.580, 118.140, 61.220, 90.00, 109.23, 90.00
R / Rfree (%)	18.5 / 21.5

The binding sites of Fluorine atom in the CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor (pdb code 4kbc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor, PDB code: 4kbc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:45.5 occ:1.00 F1 A:1QJ401 0.0 45.5 1.0 C3 A:1QJ401 1.3 43.0 1.0 C4 A:1QJ401 2.3 41.0 1.0 C2 A:1QJ401 2.4 41.0 1.0 H4 A:1QJ401 2.6 41.3 0.0 H3 A:1QJ401 2.6 41.3 0.0 O A:MET80 3.2 34.3 1.0 CB A:MET82 3.5 38.7 1.0 C A:MET80 3.6 37.1 1.0 C5 A:1QJ401 3.6 41.1 1.0 C1 A:1QJ401 3.6 40.3 1.0 CE A:MET80 3.6 49.2 1.0 CG A:MET80 3.6 48.0 1.0 CB A:LYS38 3.7 34.7 1.0 N A:MET82 3.8 34.7 1.0 CB A:MET80 3.8 42.2 1.0 C A:VAL81 4.0 36.4 1.0 N A:VAL81 4.1 31.9 1.0 N A:LYS38 4.1 32.5 1.0 C6 A:1QJ401 4.1 41.4 1.0 CD1 A:ILE68 4.1 49.4 1.0 O A:ALA36 4.2 31.7 1.0 CA A:VAL81 4.3 30.6 1.0 CA A:MET82 4.3 35.5 1.0 CA A:MET80 4.3 39.0 1.0 CE A:MET82 4.4 47.6 1.0 SD A:MET80 4.4 53.8 1.0 H5 A:1QJ401 4.5 41.0 0.0 H2 A:1QJ401 4.5 40.2 0.0 CA A:LYS38 4.5 32.1 1.0 CG A:MET82 4.6 44.7 1.0 O A:VAL81 4.6 35.8 1.0 CD A:LYS38 4.8 44.4 1.0 CG A:LYS38 4.8 39.5 1.0 C A:ILE37 4.9 36.5 1.0 SD A:MET82 4.9 49.9 1.0 C A:ALA36 4.9 34.1 1.0

Fluorine binding site 2 out of 2 in the CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CK1D in Complex with {4-[3-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]Pyridin-2- Yl}Methanol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:61.6 occ:1.00 F1 B:1QJ401 0.0 61.6 1.0 C3 B:1QJ401 1.3 61.2 1.0 C4 B:1QJ401 2.3 60.8 1.0 C2 B:1QJ401 2.4 60.1 1.0 H4 B:1QJ401 2.6 61.6 0.0 H3 B:1QJ401 2.6 60.1 0.0 CE B:MET80 3.4 58.1 1.0 CG B:MET80 3.4 58.5 1.0 O B:MET80 3.5 54.9 1.0 CB B:MET82 3.5 47.0 1.0 C5 B:1QJ401 3.6 60.3 1.0 C1 B:1QJ401 3.6 60.1 1.0 CB B:LYS38 3.8 49.9 1.0 C B:MET80 3.8 55.5 1.0 CB B:MET80 3.8 55.2 1.0 N B:MET82 4.0 44.5 1.0 C6 B:1QJ401 4.1 60.0 1.0 CE B:MET82 4.1 54.7 1.0 SD B:MET80 4.1 62.3 1.0 N B:LYS38 4.3 47.8 1.0 C B:VAL81 4.3 49.5 1.0 N B:VAL81 4.3 49.8 1.0 CD1 B:ILE68 4.3 65.5 1.0 CA B:MET82 4.4 44.6 1.0 O B:ALA36 4.4 44.8 1.0 CA B:MET80 4.5 53.6 1.0 H5 B:1QJ401 4.5 60.4 0.0 H2 B:1QJ401 4.5 59.5 0.0 CG B:MET82 4.5 52.0 1.0 CA B:VAL81 4.6 47.4 1.0 CA B:LYS38 4.7 48.7 1.0 SD B:MET82 4.7 57.4 1.0 CD B:LYS38 4.8 62.0 1.0 O B:VAL81 4.9 48.5 1.0 CG B:LYS38 4.9 56.5 1.0

S.Mente, E.Arnold, T.Butler, S.Chakrapani, R.Chandrasekaran, K.Cherry, K.Dirico, A.Doran, K.Fisher, P.Galatsis, M.Green, M.Hayward, J.Humphrey, J.Knafels, J.Li, S.Liu, M.Marconi, S.Mcdonald, J.Ohren, V.Paradis, B.Sneed, K.Walton, T.Wager. Ligand-Protein Interactions of Selective Casein Kinase 1 Delta Inhibitors. J.Med.Chem. V. 56 6819 2013.
ISSN: ISSN 0022-2623
PubMed: 23919824
DOI: 10.1021/JM4006324